GENERAL INFO

Title: 000131339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 5 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1312.95496696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9974 -1.5560 1.8422 3.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0053 -174.5849 -170.6542 3.4268 -4.4112 5.3931

JOB |

Energies

Energy Value Units
SCF Done: -1312.95496353 Eh
Zero-point correction 0.438101 Eh
Thermal correction to Energy 0.463858 Eh
Thermal correction to Enthalpy 0.464802 Eh
Thermal correction to Gibbs Free Energy 0.378002 Eh
Sum of electronic and zero-point Energies -1312.516862 Eh
Sum of electronic and thermal Energies -1312.491106 Eh
Sum of electronic and thermal Enthalpies -1312.490161 Eh
Sum of electronic and thermal Free Energies -1312.576962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0003 1.5536 -1.8395 3.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7911 -174.3932 -170.8127 -3.6412 4.3156 5.3657

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